352-32-9

对氟甲苯(352-32-9)质谱(MS)

产品名称:对氟甲苯

CAS:352-32-9

分子式:C7H7F

分子量: 110.13

InChI:InChI=1S/C7H7F/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

InChIKey: WRWPPGUCZBJXKX-UHFFFAOYSA-N

Smiles:C1(F)=CC=C(C)C=C1

Mass

MS-NW-3004          
p-fluorotoluene
C7H7F               (Mass of molecular ion:    110)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      31.0       1.4
      38.0       1.1
      39.0       3.6
      44.0       1.0
      45.0       1.1
      50.0       2.3
      51.0       2.5
      55.0       1.3
      57.0       5.6
      59.0       1.2
      61.0       1.0
      62.0       1.7
      63.0       4.1
      75.0       1.4
      81.0       2.2
      83.0      11.5
      84.0       1.1
      89.0       1.8
      91.0       1.7
     107.0       3.6
     108.0       2.2
     109.0     100.0
     110.0      63.8
     111.0       4.6

90 MHz in CDCl3

parameter in acetone-d6

¹H NMR	89.56 MHz
C₇ H₇ F	0.04 ml : 0.5 ml CDCl₃
p-fluorotoluene

    Assign.     Shift(ppm)

      A             7.06
      B             6.94
      C             2.30

     Hz     ppm     Int.

    643.88   7.190     84
    643.31   7.184     94
    641.31   7.161     53
    640.69   7.154     56
    640.06   7.147     36
    638.19   7.126    114
    637.56   7.119    148
    636.88   7.112    114
    634.69   7.087    279
    632.69   7.065     90
    632.19   7.059     96
    631.75   7.054     95
    631.13   7.048     79
    629.25   7.027    317
    628.69   7.020    259
    627.19   7.004    441
    624.63   6.975     97
    620.88   6.933    107
    618.56   6.907    453
    616.13   6.880    103
    612.06   6.835     53
    609.69   6.808    136
    205.94   2.300   1000
    205.56   2.296   1000

¹H NMR	300 MHz
C₇ H₇ F	15 mol% in acetone-d₆
p-fluorotoluene

    Parameter     ppm  Hz

      D(A)         7.128
      D(B)         6.933
      D(C)         2.262
      D(X)        -5.36
       J(A,A')         2.389
       J(A,B)          8.439
       J(A,B')         0.388
       J(A,C)         -0.726
       J(A,X)          5.426
       J(A',B)         0.388
       J(A',B')        8.439
       J(A',C)        -0.726
       J(A',X)         5.426
       J(B,B')         2.878
       J(B,C)          0.346
       J(B,X)          8.966
       J(B',C)         0.346
       J(B',X)         8.966
       J(C,X)          1.135
     
     WASYLISHEN,R. & SCHAEFER,T. CAN.J.CHEM. 49, 94 (1971)
     F-19 REFERENCE : FLUOROBENZENE, SOLVENT : DMSO, SUHR,H. BER.BUNSENGES.
     PHYS.CHEM. 68, 169 (1964)

     Hz     ppm     Int.

   2149.13   7.164     15
   2148.50   7.162     17
   2146.13   7.154    124
   2145.54   7.152    139
   2144.08   7.147     71
   2143.30   7.144     63
   2142.44   7.141     56
   2140.48   7.135    132
   2138.11   7.127    212
   2137.43   7.125    223
   2136.75   7.122    183
   2134.43   7.115     55
   2132.15   7.107    159
   2130.01   7.100     93
   2091.40   6.971     30
   2088.39   6.961    244
   2086.34   6.954     76
   2081.20   6.937    170
   2079.61   6.932    261
   2076.55   6.922     54
   2072.59   6.909    131
   2070.13   6.900    131
   2067.95   6.893     19
    678.58   2.262   1000

in CDCl3